2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(furan-2-yl)ethyl]acetamide

• ChemBase编号: 407843
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCc1occc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCc1ccco1
• InChI: InChI=1S/C24H24N2O3/c1-26-21-12-6-5-11-20(21)24(23(26)28,16-18-8-3-2-4-9-18)17-22(27)25-14-13-19-10-7-15-29-19/h2-12,15H,13-14,16-17H2,1H3,(H,25,27)
• InChIKey: WRINTGJSAIQOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(furan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(furan-2-yl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(2-furyl)ethyl]acetamide

理论计算性质

JChem

• Log P: 2.9992294
• 摩尔折射率: 111.3265 cm^3
• 极化性: 42.78223 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.350113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9992292
• LogD (pH = 7.4): 2.9992294

Provided by Chembridge

• Log P: 3.61
• LOG S: -5.12
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1